******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Thu Jul 17 17:02:13 1997 * T= - A TIME OF 1.000 DAYS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW 5.00 ***********************************************************************080BY080 T=1.0D NOINTER GNORM=5.0 PM3 Graphite Li symmetry adopted MOPAC coodrdinates neutral ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.41815 * 1 3 C 1.41815 * 120.00000 * 2 1 4 C 1.41815 * 120.00000 * 0.00000 * 3 2 1 5 C 1.41815 * 120.00000 * 0.00000 * 4 3 2 6 C 1.41815 * 120.00000 * 0.00000 * 5 4 3 7 C 1.41815 * 120.00000 * 180.00000 * 1 2 3 8 C 1.41815 * 120.00000 * 0.00000 * 7 1 2 9 C 1.41815 * 120.00000 * 0.00000 * 8 7 1 10 C 1.41815 * 120.00000 * 180.00000 * 2 3 4 11 C 1.41815 * 120.00000 * 0.00000 * 10 2 3 12 C 1.41815 * 120.00000 * 0.00000 * 11 10 2 13 C 1.41815 * 120.00000 * 180.00000 * 3 4 5 14 C 1.41815 * 120.00000 * 0.00000 * 13 3 4 15 C 1.41815 * 120.00000 * 0.00000 * 14 13 3 16 C 1.41815 * 120.00000 * 180.00000 * 4 5 6 17 C 1.41815 * 120.00000 * 0.00000 * 16 4 5 18 C 1.41815 * 120.00000 * 0.00000 * 17 16 4 19 C 1.41815 * 120.00000 * 180.00000 * 5 6 1 20 C 1.41815 * 120.00000 * 0.00000 * 19 5 6 21 C 1.41815 * 120.00000 * 0.00000 * 20 19 5 22 C 1.41815 * 120.00000 * 180.00000 * 6 1 2 23 C 1.41815 * 120.00000 * 0.00000 * 22 6 1 24 C 1.41815 * 120.00000 * 0.00000 * 23 22 6 25 F 1.41815 * 60.00000 * 135.00000 * 1 2 10 26 F 1.41815 * 60.00000 * 135.00000 * 5 4 16 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4182 0.0000 0.0000 3 C 2.1272 1.2282 0.0000 4 C 1.4182 2.4563 0.0000 5 C 0.0000 2.4563 0.0000 6 C -0.7091 1.2282 0.0000 7 C -0.7091 -1.2282 0.0000 8 C 0.0000 -2.4563 0.0000 9 C 1.4182 -2.4563 0.0000 10 C 2.1272 -1.2282 0.0000 11 C 3.5454 -1.2282 0.0000 12 C 4.2545 0.0000 0.0000 13 C 3.5454 1.2282 0.0000 14 C 4.2545 2.4563 0.0000 15 C 3.5454 3.6845 0.0000 16 C 2.1272 3.6845 0.0000 17 C 1.4182 4.9126 0.0000 18 C 0.0000 4.9126 0.0000 19 C -0.7091 3.6845 0.0000 20 C -2.1272 3.6845 0.0000 21 C -2.8363 2.4563 0.0000 22 C -2.1272 1.2282 0.0000 23 C -2.8363 0.0000 0.0000 24 C -2.1272 -1.2282 0.0000 25 F 0.7091 0.8684 0.8684 26 F 0.7091 1.5879 -0.8684 C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). F: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). MOLECULAR POINT GROUP : Ci RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 55 CYCLE: 1 TIME: 2.629 TIME LEFT: 24.00H GRAD.: 4789.813 HEAT: 1244.079 CYCLE: 2 TIME: 2.754 TIME LEFT: 24.00H GRAD.: 1080.436 HEAT: 998.9617 CYCLE: 3 TIME: 4.330 TIME LEFT: 23.99H GRAD.: 927.738 HEAT: 937.2876 CYCLE: 4 TIME: 3.240 TIME LEFT: 23.99H GRAD.: 1164.812 HEAT: 897.9226 CYCLE: 5 TIME: 3.715 TIME LEFT: 23.99H GRAD.: 732.467 HEAT: 869.9775 CYCLE: 6 TIME: 3.804 TIME LEFT: 23.99H GRAD.: 841.247 HEAT: 862.7927 CYCLE: 7 TIME: 2.245 TIME LEFT: 23.99H GRAD.: 649.612 HEAT: 846.1962 CYCLE: 8 TIME: 4.682 TIME LEFT: 23.99H GRAD.: 793.459 HEAT: 835.5876 CYCLE: 9 TIME: 4.432 TIME LEFT: 23.99H GRAD.: 707.165 HEAT: 828.7242 CYCLE: 10 TIME: 2.602 TIME LEFT: 23.99H GRAD.: 216.004 HEAT: 818.7267 CYCLE: 11 TIME: 2.791 TIME LEFT: 23.99H GRAD.: 403.967 HEAT: 817.9753 CYCLE: 12 TIME: 3.838 TIME LEFT: 23.99H GRAD.: 264.055 HEAT: 814.2854 CYCLE: 13 TIME: 2.629 TIME LEFT: 23.98H GRAD.: 216.681 HEAT: 812.7461 CYCLE: 14 TIME: 2.649 TIME LEFT: 23.98H GRAD.: 317.272 HEAT: 809.8447 CYCLE: 15 TIME: 2.844 TIME LEFT: 23.98H GRAD.: 343.937 HEAT: 807.0689 CYCLE: 16 TIME: 3.490 TIME LEFT: 23.98H GRAD.: 511.159 HEAT: 805.3942 CYCLE: 17 TIME: 3.685 TIME LEFT: 23.98H GRAD.: 504.779 HEAT: 803.7003 CYCLE: 18 TIME: 2.175 TIME LEFT: 23.98H GRAD.: 399.992 HEAT: 800.7568 CYCLE: 19 TIME: 2.561 TIME LEFT: 23.98H GRAD.: 230.172 HEAT: 797.0302 CYCLE: 20 TIME: 2.592 TIME LEFT: 23.98H GRAD.: 254.218 HEAT: 796.4449 CYCLE: 21 TIME: 2.495 TIME LEFT: 23.98H GRAD.: 337.760 HEAT: 794.6674 CYCLE: 22 TIME: 3.811 TIME LEFT: 23.98H GRAD.: 516.135 HEAT: 792.7425 CYCLE: 23 TIME: 3.696 TIME LEFT: 23.98H GRAD.: 560.870 HEAT: 790.1925 CYCLE: 24 TIME: 3.705 TIME LEFT: 23.98H GRAD.: 640.948 HEAT: 787.4695 CYCLE: 25 TIME: 2.840 TIME LEFT: 23.97H GRAD.: 271.450 HEAT: 782.7322 CYCLE: 26 TIME: 2.396 TIME LEFT: 23.97H GRAD.: 244.498 HEAT: 779.7192 CYCLE: 27 TIME: 3.530 TIME LEFT: 23.97H GRAD.: 422.270 HEAT: 778.1996 CYCLE: 28 TIME: 3.741 TIME LEFT: 23.97H GRAD.: 454.325 HEAT: 775.8327 CYCLE: 29 TIME: 2.649 TIME LEFT: 23.97H GRAD.: 177.552 HEAT: 770.6685 CYCLE: 30 TIME: 2.099 TIME LEFT: 23.97H GRAD.: 160.714 HEAT: 769.4235 CYCLE: 31 TIME: 2.083 TIME LEFT: 23.97H GRAD.: 171.080 HEAT: 768.6496 CYCLE: 32 TIME: 1.228 TIME LEFT: 23.97H GRAD.: 218.272 HEAT: 767.6959 CYCLE: 33 TIME: 1.537 TIME LEFT: 23.97H GRAD.: 178.205 HEAT: 765.1727 CYCLE: 34 TIME: 1.325 TIME LEFT: 23.97H GRAD.: 316.148 HEAT: 762.8958 CYCLE: 35 TIME: 2.294 TIME LEFT: 23.97H GRAD.: 146.053 HEAT: 760.9056 CYCLE: 36 TIME: 1.216 TIME LEFT: 23.97H GRAD.: 140.558 HEAT: 759.2685 CYCLE: 37 TIME: 1.116 TIME LEFT: 23.97H GRAD.: 114.886 HEAT: 756.1405 CYCLE: 38 TIME: 1.679 TIME LEFT: 23.97H GRAD.: 103.851 HEAT: 753.5043 CYCLE: 39 TIME: 1.698 TIME LEFT: 23.97H GRAD.: 80.965 HEAT: 751.1732 CYCLE: 40 TIME: 2.140 TIME LEFT: 23.97H GRAD.: 123.548 HEAT: 749.1237 CYCLE: 41 TIME: 1.249 TIME LEFT: 23.97H GRAD.: 73.507 HEAT: 747.9997 CYCLE: 42 TIME: 1.246 TIME LEFT: 23.97H GRAD.: 99.606 HEAT: 746.8499 CYCLE: 43 TIME: 2.116 TIME LEFT: 23.96H GRAD.: 137.277 HEAT: 746.0173 CYCLE: 44 TIME: 3.363 TIME LEFT: 23.96H GRAD.: 202.214 HEAT: 745.8607 CYCLE: 45 TIME: 3.469 TIME LEFT: 23.96H GRAD.: 221.857 HEAT: 745.7715 CYCLE: 46 TIME: 3.320 TIME LEFT: 23.96H GRAD.: 231.508 HEAT: 745.7266 CYCLE: 47 TIME: 3.211 TIME LEFT: 23.96H GRAD.: 187.623 HEAT: 745.5509 CYCLE: 48 TIME: 3.394 TIME LEFT: 23.96H GRAD.: 187.380 HEAT: 745.5152 CYCLE: 49 TIME: 3.190 TIME LEFT: 23.96H GRAD.: 215.475 HEAT: 745.4106 CYCLE: 50 TIME: 2.284 TIME LEFT: 23.96H GRAD.: 91.956 HEAT: 744.8836 CYCLE: 51 TIME: 1.470 TIME LEFT: 23.96H GRAD.: 94.821 HEAT: 744.4947 CYCLE: 52 TIME: 2.140 TIME LEFT: 23.96H GRAD.: 132.634 HEAT: 743.7614 CYCLE: 53 TIME: 1.463 TIME LEFT: 23.96H GRAD.: 118.888 HEAT: 742.9182 CYCLE: 54 TIME: 2.930 TIME LEFT: 23.96H GRAD.: 138.687 HEAT: 742.8405 CYCLE: 55 TIME: 1.031 TIME LEFT: 23.96H GRAD.: 193.241 HEAT: 742.7281 CYCLE: 56 TIME: 3.082 TIME LEFT: 23.96H GRAD.: 198.754 HEAT: 742.6858 CYCLE: 57 TIME: 3.448 TIME LEFT: 23.95H GRAD.: 208.053 HEAT: 742.6621 CYCLE: 58 TIME: 3.221 TIME LEFT: 23.95H GRAD.: 156.840 HEAT: 742.5406 CYCLE: 59 TIME: 2.332 TIME LEFT: 23.95H GRAD.: 41.259 HEAT: 742.2593 CYCLE: 60 TIME: 2.086 TIME LEFT: 23.95H GRAD.: 57.950 HEAT: 742.2184 CYCLE: 61 TIME: 0.893 TIME LEFT: 23.95H GRAD.: 35.867 HEAT: 742.1649 CYCLE: 62 TIME: 1.432 TIME LEFT: 23.95H GRAD.: 57.518 HEAT: 741.9742 CYCLE: 63 TIME: 1.457 TIME LEFT: 23.95H GRAD.: 49.033 HEAT: 741.7771 CYCLE: 64 TIME: 1.465 TIME LEFT: 23.95H GRAD.: 40.469 HEAT: 741.5267 CYCLE: 65 TIME: 1.645 TIME LEFT: 23.95H GRAD.: 63.800 HEAT: 741.2836 CYCLE: 66 TIME: 1.472 TIME LEFT: 23.95H GRAD.: 49.196 HEAT: 741.0513 CYCLE: 67 TIME: 1.468 TIME LEFT: 23.95H GRAD.: 63.306 HEAT: 740.7201 CYCLE: 68 TIME: 1.485 TIME LEFT: 23.95H GRAD.: 48.350 HEAT: 740.4644 CYCLE: 69 TIME: 1.473 TIME LEFT: 23.95H GRAD.: 49.599 HEAT: 740.2501 CYCLE: 70 TIME: 1.485 TIME LEFT: 23.95H GRAD.: 50.653 HEAT: 739.9812 CYCLE: 71 TIME: 1.466 TIME LEFT: 23.95H GRAD.: 41.488 HEAT: 739.7700 CYCLE: 72 TIME: 1.451 TIME LEFT: 23.95H GRAD.: 31.899 HEAT: 739.6233 CYCLE: 73 TIME: 1.454 TIME LEFT: 23.95H GRAD.: 29.552 HEAT: 739.4860 CYCLE: 74 TIME: 1.456 TIME LEFT: 23.95H GRAD.: 35.540 HEAT: 739.3845 CYCLE: 75 TIME: 1.455 TIME LEFT: 23.95H GRAD.: 33.979 HEAT: 739.3144 CYCLE: 76 TIME: 2.004 TIME LEFT: 23.95H GRAD.: 41.012 HEAT: 739.1939 CYCLE: 77 TIME: 1.990 TIME LEFT: 23.95H GRAD.: 39.506 HEAT: 739.0264 CYCLE: 78 TIME: 2.012 TIME LEFT: 23.94H GRAD.: 29.897 HEAT: 738.8752 CYCLE: 79 TIME: 1.458 TIME LEFT: 23.94H GRAD.: 24.479 HEAT: 738.7436 CYCLE: 80 TIME: 1.465 TIME LEFT: 23.94H GRAD.: 27.171 HEAT: 738.6293 CYCLE: 81 TIME: 1.478 TIME LEFT: 23.94H GRAD.: 40.053 HEAT: 738.5643 CYCLE: 82 TIME: 1.450 TIME LEFT: 23.94H GRAD.: 26.636 HEAT: 738.4668 CYCLE: 83 TIME: 1.434 TIME LEFT: 23.94H GRAD.: 23.372 HEAT: 738.3913 CYCLE: 84 TIME: 1.446 TIME LEFT: 23.94H GRAD.: 21.566 HEAT: 738.3270 CYCLE: 85 TIME: 1.445 TIME LEFT: 23.94H GRAD.: 26.116 HEAT: 738.2552 CYCLE: 86 TIME: 1.989 TIME LEFT: 23.94H GRAD.: 36.781 HEAT: 738.1126 CYCLE: 87 TIME: 1.462 TIME LEFT: 23.94H GRAD.: 18.760 HEAT: 738.0212 CYCLE: 88 TIME: 1.475 TIME LEFT: 23.94H GRAD.: 28.316 HEAT: 737.9391 CYCLE: 89 TIME: 1.477 TIME LEFT: 23.94H GRAD.: 25.835 HEAT: 737.8493 CYCLE: 90 TIME: 1.486 TIME LEFT: 23.94H GRAD.: 28.882 HEAT: 737.7586 CYCLE: 91 TIME: 1.469 TIME LEFT: 23.94H GRAD.: 21.087 HEAT: 737.6795 CYCLE: 92 TIME: 1.477 TIME LEFT: 23.94H GRAD.: 24.131 HEAT: 737.6136 CYCLE: 93 TIME: 2.020 TIME LEFT: 23.94H GRAD.: 34.539 HEAT: 737.4808 CYCLE: 94 TIME: 1.474 TIME LEFT: 23.94H GRAD.: 21.160 HEAT: 737.3613 CYCLE: 95 TIME: 2.033 TIME LEFT: 23.94H GRAD.: 46.151 HEAT: 737.2528 CYCLE: 96 TIME: 0.912 TIME LEFT: 23.94H GRAD.: 26.787 HEAT: 737.1910 CYCLE: 97 TIME: 0.913 TIME LEFT: 23.94H GRAD.: 29.597 HEAT: 737.0885 CYCLE: 98 TIME: 0.913 TIME LEFT: 23.94H GRAD.: 28.648 HEAT: 737.0228 CYCLE: 99 TIME: 0.914 TIME LEFT: 23.94H GRAD.: 28.187 HEAT: 736.9388 CYCLE: 100 TIME: 0.923 TIME LEFT: 23.94H GRAD.: 25.130 HEAT: 736.8199 CYCLE: 101 TIME: 1.033 TIME LEFT: 23.94H GRAD.: 25.605 HEAT: 736.6651 CYCLE: 102 TIME: 1.032 TIME LEFT: 23.94H GRAD.: 28.682 HEAT: 736.5467 CYCLE: 103 TIME: 1.263 TIME LEFT: 23.93H GRAD.: 37.657 HEAT: 736.3986 CYCLE: 104 TIME: 1.392 TIME LEFT: 23.93H GRAD.: 47.335 HEAT: 736.1917 CYCLE: 105 TIME: 1.384 TIME LEFT: 23.93H GRAD.: 50.853 HEAT: 735.8888 CYCLE: 106 TIME: 1.740 TIME LEFT: 23.93H GRAD.: 68.331 HEAT: 735.3630 CYCLE: 107 TIME: 3.365 TIME LEFT: 23.93H GRAD.: 147.727 HEAT: 735.2511 CYCLE: 108 TIME: 4.329 TIME LEFT: 23.93H GRAD.: 195.307 HEAT: 735.1320 CYCLE: 109 TIME: 4.325 TIME LEFT: 23.93H GRAD.: 262.870 HEAT: 735.0574 CYCLE: 110 TIME: 3.747 TIME LEFT: 23.93H GRAD.: 263.641 HEAT: 734.9772 CYCLE: 111 TIME: 4.039 TIME LEFT: 23.93H GRAD.: 321.475 HEAT: 734.8611 CYCLE: 112 TIME: 3.874 TIME LEFT: 23.93H GRAD.: 277.207 HEAT: 734.3789 CYCLE: 113 TIME: 3.879 TIME LEFT: 23.93H GRAD.: 310.787 HEAT: 734.3270 CYCLE: 114 TIME: 3.904 TIME LEFT: 23.92H GRAD.: 326.607 HEAT: 734.2484 CYCLE: 115 TIME: 2.825 TIME LEFT: 23.92H GRAD.: 298.443 HEAT: 733.8589 CYCLE: 116 TIME: 3.947 TIME LEFT: 23.92H GRAD.: 117.237 HEAT: 732.1024 CYCLE: 117 TIME: 2.511 TIME LEFT: 23.92H GRAD.: 121.664 HEAT: 732.0620 CYCLE: 118 TIME: 2.568 TIME LEFT: 23.92H GRAD.: 112.376 HEAT: 732.0059 CYCLE: 119 TIME: 2.912 TIME LEFT: 23.92H GRAD.: 109.305 HEAT: 731.9470 CYCLE: 120 TIME: 2.897 TIME LEFT: 23.92H GRAD.: 112.839 HEAT: 731.7275 CYCLE: 121 TIME: 2.711 TIME LEFT: 23.92H GRAD.: 117.014 HEAT: 731.5034 CYCLE: 122 TIME: 3.058 TIME LEFT: 23.92H GRAD.: 73.972 HEAT: 731.2455 CYCLE: 123 TIME: 2.201 TIME LEFT: 23.92H GRAD.: 71.827 HEAT: 730.9378 CYCLE: 124 TIME: 1.874 TIME LEFT: 23.92H GRAD.: 73.713 HEAT: 730.6388 CYCLE: 125 TIME: 1.892 TIME LEFT: 23.92H GRAD.: 82.680 HEAT: 730.4310 CYCLE: 126 TIME: 1.215 TIME LEFT: 23.92H GRAD.: 96.776 HEAT: 730.3640 CYCLE: 127 TIME: 1.953 TIME LEFT: 23.92H GRAD.: 103.004 HEAT: 729.7568 CYCLE: 128 TIME: 1.049 TIME LEFT: 23.92H GRAD.: 73.702 HEAT: 729.3423 CYCLE: 129 TIME: 1.944 TIME LEFT: 23.92H GRAD.: 74.314 HEAT: 729.0495 CYCLE: 130 TIME: 1.269 TIME LEFT: 23.91H GRAD.: 152.641 HEAT: 728.9389 CYCLE: 131 TIME: 1.272 TIME LEFT: 23.91H GRAD.: 136.849 HEAT: 728.2149 CYCLE: 132 TIME: 1.963 TIME LEFT: 23.91H GRAD.: 114.423 HEAT: 727.2455 CYCLE: 133 TIME: 1.396 TIME LEFT: 23.91H GRAD.: 153.442 HEAT: 726.5864 CYCLE: 134 TIME: 1.583 TIME LEFT: 23.91H GRAD.: 144.949 HEAT: 724.7930 CYCLE: 135 TIME: 1.607 TIME LEFT: 23.91H GRAD.: 179.882 HEAT: 722.3803 CYCLE: 136 TIME: 1.498 TIME LEFT: 23.91H GRAD.: 145.939 HEAT: 719.6337 CYCLE: 137 TIME: 2.495 TIME LEFT: 23.91H GRAD.: 130.560 HEAT: 718.2650 CYCLE: 138 TIME: 1.593 TIME LEFT: 23.91H GRAD.: 159.693 HEAT: 717.4745 CYCLE: 139 TIME: 1.243 TIME LEFT: 23.91H GRAD.: 169.375 HEAT: 715.2950 CYCLE: 140 TIME: 1.030 TIME LEFT: 23.91H GRAD.: 116.446 HEAT: 713.8077 CYCLE: 141 TIME: 1.247 TIME LEFT: 23.91H GRAD.: 102.667 HEAT: 711.9863 CYCLE: 142 TIME: 1.266 TIME LEFT: 23.91H GRAD.: 116.492 HEAT: 709.5583 CYCLE: 143 TIME: 1.259 TIME LEFT: 23.91H GRAD.: 177.373 HEAT: 706.9786 CYCLE: 144 TIME: 4.278 TIME LEFT: 23.91H GRAD.: 299.131 HEAT: 706.7687 CYCLE: 145 TIME: 3.619 TIME LEFT: 23.91H GRAD.: 326.131 HEAT: 706.0289 CYCLE: 146 TIME: 3.198 TIME LEFT: 23.91H GRAD.: 337.260 HEAT: 705.8977 CYCLE: 147 TIME: 2.046 TIME LEFT: 23.91H GRAD.: 88.277 HEAT: 705.1907 CYCLE: 148 TIME: 1.799 TIME LEFT: 23.91H GRAD.: 161.377 HEAT: 704.7323 CYCLE: 149 TIME: 1.372 TIME LEFT: 23.90H GRAD.: 84.773 HEAT: 704.0964 CYCLE: 150 TIME: 2.075 TIME LEFT: 23.90H GRAD.: 188.396 HEAT: 702.7825 CYCLE: 151 TIME: 1.709 TIME LEFT: 23.90H GRAD.: 111.120 HEAT: 701.5582 CYCLE: 152 TIME: 1.937 TIME LEFT: 23.90H GRAD.: 135.290 HEAT: 700.2351 CYCLE: 153 TIME: 1.694 TIME LEFT: 23.90H GRAD.: 138.332 HEAT: 698.5310 CYCLE: 154 TIME: 1.015 TIME LEFT: 23.90H GRAD.: 79.936 HEAT: 697.3359 CYCLE: 155 TIME: 1.700 TIME LEFT: 23.90H GRAD.: 118.720 HEAT: 695.9168 CYCLE: 156 TIME: 1.388 TIME LEFT: 23.90H GRAD.: 81.446 HEAT: 695.1244 CYCLE: 157 TIME: 0.886 TIME LEFT: 23.90H GRAD.: 76.041 HEAT: 694.7283 CYCLE: 158 TIME: 1.420 TIME LEFT: 23.90H GRAD.: 95.559 HEAT: 694.0159 CYCLE: 159 TIME: 1.911 TIME LEFT: 23.90H GRAD.: 75.053 HEAT: 692.8312 CYCLE: 160 TIME: 0.851 TIME LEFT: 23.90H GRAD.: 59.819 HEAT: 692.1792 CYCLE: 161 TIME: 0.845 TIME LEFT: 23.90H GRAD.: 58.286 HEAT: 691.5529 CYCLE: 162 TIME: 6.902 TIME LEFT: 23.90H GRAD.: 83.758 HEAT: 690.3161 CYCLE: 163 TIME: 1.949 TIME LEFT: 23.90H GRAD.: 46.166 HEAT: 689.9407 CYCLE: 164 TIME: 0.837 TIME LEFT: 23.90H GRAD.: 53.323 HEAT: 689.7530 CYCLE: 165 TIME: 1.947 TIME LEFT: 23.90H GRAD.: 49.695 HEAT: 689.3594 CYCLE: 166 TIME: 1.677 TIME LEFT: 23.90H GRAD.: 42.266 HEAT: 688.8671 CYCLE: 167 TIME: 1.684 TIME LEFT: 23.90H GRAD.: 36.963 HEAT: 688.3234 CYCLE: 168 TIME: 0.841 TIME LEFT: 23.90H GRAD.: 37.080 HEAT: 688.1784 CYCLE: 169 TIME: 2.201 TIME LEFT: 23.89H GRAD.: 37.008 HEAT: 687.9327 CYCLE: 170 TIME: 1.668 TIME LEFT: 23.89H GRAD.: 45.358 HEAT: 687.7576 CYCLE: 171 TIME: 1.663 TIME LEFT: 23.89H GRAD.: 42.358 HEAT: 687.5708 CYCLE: 172 TIME: 3.189 TIME LEFT: 23.89H GRAD.: 59.399 HEAT: 687.1364 CYCLE: 173 TIME: 0.841 TIME LEFT: 23.89H GRAD.: 37.148 HEAT: 687.1123 CYCLE: 174 TIME: 2.418 TIME LEFT: 23.89H GRAD.: 42.267 HEAT: 686.9227 CYCLE: 175 TIME: 1.375 TIME LEFT: 23.89H GRAD.: 32.545 HEAT: 686.8257 CYCLE: 176 TIME: 0.824 TIME LEFT: 23.89H GRAD.: 26.734 HEAT: 686.7997 CYCLE: 177 TIME: 1.362 TIME LEFT: 23.89H GRAD.: 22.142 HEAT: 686.7407 CYCLE: 178 TIME: 0.828 TIME LEFT: 23.89H GRAD.: 17.341 HEAT: 686.6987 CYCLE: 179 TIME: 1.382 TIME LEFT: 23.89H GRAD.: 17.081 HEAT: 686.6338 CYCLE: 180 TIME: 1.387 TIME LEFT: 23.89H GRAD.: 17.813 HEAT: 686.5626 CYCLE: 181 TIME: 0.823 TIME LEFT: 23.89H GRAD.: 20.574 HEAT: 686.5490 CYCLE: 182 TIME: 1.676 TIME LEFT: 23.89H GRAD.: 14.564 HEAT: 686.4831 CYCLE: 183 TIME: 1.101 TIME LEFT: 23.89H GRAD.: 13.385 HEAT: 686.4539 CYCLE: 184 TIME: 1.096 TIME LEFT: 23.89H GRAD.: 12.416 HEAT: 686.4218 CYCLE: 185 TIME: 1.092 TIME LEFT: 23.89H GRAD.: 12.760 HEAT: 686.4074 CYCLE: 186 TIME: 1.094 TIME LEFT: 23.89H GRAD.: 11.546 HEAT: 686.3906 CYCLE: 187 TIME: 1.102 TIME LEFT: 23.89H GRAD.: 10.612 HEAT: 686.3730 CYCLE: 188 TIME: 1.089 TIME LEFT: 23.89H GRAD.: 10.478 HEAT: 686.3382 CYCLE: 189 TIME: 1.100 TIME LEFT: 23.89H GRAD.: 9.329 HEAT: 686.2990 CYCLE: 190 TIME: 0.820 TIME LEFT: 23.89H GRAD.: 10.957 HEAT: 686.2774 CYCLE: 191 TIME: 1.823 TIME LEFT: 23.89H GRAD.: 10.475 HEAT: 686.2388 CYCLE: 192 TIME: 0.825 TIME LEFT: 23.89H GRAD.: 13.178 HEAT: 686.2234 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION CYCLE: 193 TIME: 3.192 TIME LEFT: 23.89H GRAD.: 15.527 HEAT: 686.2234 CYCLE: 194 TIME: 3.222 TIME LEFT: 23.88H GRAD.: 33.089 HEAT: 686.1623 CYCLE: 195 TIME: 3.821 TIME LEFT: 23.88H GRAD.: 38.798 HEAT: 686.1589 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION SINCE COS WAS JUST RESET,THE SEARCH IS BEING ENDED ------------------------------------------------------------------------------- T=1.0D NOINTER GNORM=5.0 PM3 Graphite Li symmetry adopted MOPAC coodrdinates neutral THE LINE MINIMIZATION FAILED TWICE IN A ROW. TAKE CARE! SCF FIELD WAS ACHIEVED PM3 CALCULATION MOPAC 93.00 Thu Jul 17 17:10:23 1997 FINAL HEAT OF FORMATION = 686.04812 KCAL = 2870.42531 KJ TOTAL ENERGY = -3694.29262 EV ELECTRONIC ENERGY = -26193.25484 EV POINT GROUP: C1 CORE-CORE REPULSION = 22498.96222 EV GRADIENT NORM = 30.05991 IONIZATION POTENTIAL = 8.69245 NO. OF FILLED LEVELS = 55 MOLECULAR WEIGHT = 326.261 SCF CALCULATIONS = 389 COMPUTATION TIME = 7 MINUTES AND 5.995 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C BOND 1.558761 0.383163 KCAL/ANGSTROM 2 3 C BOND 1.437438 -4.339418 KCAL/ANGSTROM 3 3 C ANGLE 117.403358 -13.854672 KCAL/RADIAN 4 4 C BOND 1.435904 -2.755807 KCAL/ANGSTROM 5 4 C ANGLE 118.892134 -10.654941 KCAL/RADIAN 6 4 C DIHEDRAL -18.373612 -5.373493 KCAL/RADIAN 7 5 C BOND 1.468119 3.559023 KCAL/ANGSTROM 8 5 C ANGLE 116.571928 -3.852218 KCAL/RADIAN 9 5 C DIHEDRAL -14.577638 -8.285015 KCAL/RADIAN 10 6 C BOND 1.355607 5.830099 KCAL/ANGSTROM 11 6 C ANGLE 122.255327 5.820891 KCAL/RADIAN 12 6 C DIHEDRAL 35.988416 -13.638872 KCAL/RADIAN 13 7 C BOND 1.666994 -0.163366 KCAL/ANGSTROM 14 7 C ANGLE 113.966098 -0.451870 KCAL/RADIAN 15 7 C DIHEDRAL 160.218659 -2.308818 KCAL/RADIAN 16 8 C BOND 1.395375 0.273545 KCAL/ANGSTROM 17 8 C ANGLE 105.368720 -1.260125 KCAL/RADIAN 18 8 C DIHEDRAL 25.737241 -1.186566 KCAL/RADIAN 19 9 C BOND 1.222424 -0.248859 KCAL/ANGSTROM 20 9 C ANGLE 131.810850 -0.492796 KCAL/RADIAN 21 9 C DIHEDRAL -13.833122 0.254726 KCAL/RADIAN 22 10 C BOND 1.426369 -0.343547 KCAL/ANGSTROM 23 10 C ANGLE 120.756201 -2.973647 KCAL/RADIAN 24 10 C DIHEDRAL 170.908501 -0.191738 KCAL/RADIAN 25 11 C BOND 1.384590 0.882373 KCAL/ANGSTROM 26 11 C ANGLE 111.144713 -2.621702 KCAL/RADIAN 27 11 C DIHEDRAL 5.121609 -0.869752 KCAL/RADIAN 28 12 C BOND 1.241698 -0.649060 KCAL/ANGSTROM 29 12 C ANGLE 128.107148 -1.171457 KCAL/RADIAN 30 12 C DIHEDRAL 1.273281 -0.496691 KCAL/RADIAN 31 13 C BOND 1.462913 0.907644 KCAL/ANGSTROM 32 13 C ANGLE 119.264457 -0.427868 KCAL/RADIAN 33 13 C DIHEDRAL 166.961157 -1.236809 KCAL/RADIAN 34 14 C BOND 1.388939 0.543731 KCAL/ANGSTROM 35 14 C ANGLE 109.544529 -0.819922 KCAL/RADIAN 36 14 C DIHEDRAL 9.472143 -1.244794 KCAL/RADIAN 37 15 C BOND 1.240183 -0.502660 KCAL/ANGSTROM 38 15 C ANGLE 128.513777 -0.067338 KCAL/RADIAN 39 15 C DIHEDRAL 1.527582 -0.251191 KCAL/RADIAN 40 16 C BOND 1.419939 0.408943 KCAL/ANGSTROM 41 16 C ANGLE 119.582580 0.916972 KCAL/RADIAN 42 16 C DIHEDRAL 222.333010 -0.476946 KCAL/RADIAN 43 17 C BOND 1.410537 3.074423 KCAL/ANGSTROM 44 17 C ANGLE 115.003158 2.356326 KCAL/RADIAN 45 17 C DIHEDRAL 19.085848 1.224662 KCAL/RADIAN 46 18 C BOND 1.215266 3.370174 KCAL/ANGSTROM 47 18 C ANGLE 149.419540 1.718360 KCAL/RADIAN 48 18 C DIHEDRAL 9.417704 -0.241208 KCAL/RADIAN 49 19 C BOND 3.065267 -2.940031 KCAL/ANGSTROM 50 19 C ANGLE 97.708101 -0.711800 KCAL/RADIAN 51 19 C DIHEDRAL 224.682814 -3.827494 KCAL/RADIAN 52 20 C BOND 1.224138 -1.953595 KCAL/ANGSTROM 53 20 C ANGLE 72.292056 -2.101489 KCAL/RADIAN 54 20 C DIHEDRAL -28.710771 -5.584599 KCAL/RADIAN 55 21 C BOND 1.376448 1.614451 KCAL/ANGSTROM 56 21 C ANGLE 168.076992 -3.524267 KCAL/RADIAN 57 21 C DIHEDRAL -17.203808 -0.657930 KCAL/RADIAN 58 22 C BOND 1.509262 -0.160509 KCAL/ANGSTROM 59 22 C ANGLE 121.376577 -3.883720 KCAL/RADIAN 60 22 C DIHEDRAL 168.445666 4.210834 KCAL/RADIAN 61 23 C BOND 1.346399 0.464578 KCAL/ANGSTROM 62 23 C ANGLE 105.602128 -1.548781 KCAL/RADIAN 63 23 C DIHEDRAL -31.493479 2.961384 KCAL/RADIAN 64 24 C BOND 1.282285 -0.728447 KCAL/ANGSTROM 65 24 C ANGLE 132.933382 -0.657381 KCAL/RADIAN 66 24 C DIHEDRAL 10.259065 1.006643 KCAL/RADIAN 67 25 F BOND 1.376080 0.498579 KCAL/ANGSTROM 68 25 F ANGLE 105.680473 -0.559684 KCAL/RADIAN 69 25 F DIHEDRAL 83.992592 0.383604 KCAL/RADIAN 70 26 F BOND 1.341054 0.994023 KCAL/ANGSTROM 71 26 F ANGLE 116.431268 0.344114 KCAL/RADIAN 72 26 F DIHEDRAL 44.841956 -0.074071 KCAL/RADIAN ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.55876 * 1 3 C 1.43744 * 117.40336 * 2 1 4 C 1.43590 * 118.89213 * -18.37361 * 3 2 1 5 C 1.46812 * 116.57193 * -14.57764 * 4 3 2 6 C 1.35561 * 122.25533 * 35.98842 * 5 4 3 7 C 1.66699 * 113.96610 * 160.21866 * 1 2 3 8 C 1.39538 * 105.36872 * 25.73724 * 7 1 2 9 C 1.22242 * 131.81085 * -13.83312 * 8 7 1 10 C 1.42637 * 120.75620 * 170.90850 * 2 3 4 11 C 1.38459 * 111.14471 * 5.12161 * 10 2 3 12 C 1.24170 * 128.10715 * 1.27328 * 11 10 2 13 C 1.46291 * 119.26446 * 166.96116 * 3 4 5 14 C 1.38894 * 109.54453 * 9.47214 * 13 3 4 15 C 1.24018 * 128.51378 * 1.52758 * 14 13 3 16 C 1.41994 * 119.58258 * -137.66699 * 4 5 6 17 C 1.41054 * 115.00316 * 19.08585 * 16 4 5 18 C 1.21527 * 149.41954 * 9.41770 * 17 16 4 19 C 3.06527 * 97.70810 * -135.31719 * 5 6 1 20 C 1.22414 * 72.29206 * -28.71077 * 19 5 6 21 C 1.37645 * 168.07699 * -17.20381 * 20 19 5 22 C 1.50926 * 121.37658 * 168.44567 * 6 1 2 23 C 1.34640 * 105.60213 * -31.49348 * 22 6 1 24 C 1.28229 * 132.93338 * 10.25907 * 23 22 6 25 F 1.37608 * 105.68047 * 83.99259 * 1 2 10 26 F 1.34105 * 116.43127 * 44.84196 * 5 4 16 MOLECULAR POINT GROUP : C1 EIGENVALUES -43.74446 -40.00081 -38.87358 -35.12484 -34.98325 -34.00783 -31.48364 -30.53970 -29.14502 -28.36435 -27.50363 -26.98042 -24.97002 -24.42832 -23.25792 -23.13591 -22.44539 -21.66522 -20.63961 -20.56055 -19.81598 -19.32797 -19.25119 -18.93868 -18.83123 -18.51087 -18.35225 -18.02782 -17.83110 -17.61402 -17.50485 -17.25350 -16.72722 -16.14606 -15.72214 -15.28114 -14.80769 -14.77586 -14.54556 -14.33124 -13.68726 -13.60223 -13.18531 -12.53513 -11.78693 -11.68214 -11.62022 -11.54397 -11.35277 -11.28944 -11.18933 -10.63803 -9.84677 -9.50163 -8.69245 -3.24478 -2.28311 -2.11887 -2.01822 -1.90176 -1.58735 -1.52939 -1.07972 -0.74706 -0.54583 -0.12029 0.16253 0.29234 0.83182 1.07616 1.16495 1.29270 1.35354 1.47713 1.72852 1.82234 1.86039 1.96528 1.98737 2.21114 2.29681 2.38361 2.59115 2.66661 2.79251 2.83939 3.05372 3.12098 3.29805 3.47397 3.53236 3.71393 3.82938 3.89360 3.95320 4.10394 4.25892 4.74345 5.08201 5.20141 5.22444 5.28864 5.45421 6.20849 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.224856 3.7751 2 C -0.142856 4.1429 3 C -0.024523 4.0245 4 C -0.111219 4.1112 5 C 0.149391 3.8506 6 C -0.202536 4.2025 7 C 0.210091 3.7899 8 C -0.092456 4.0925 9 C -0.051608 4.0516 10 C 0.229727 3.7703 11 C -0.080570 4.0806 12 C -0.047581 4.0476 13 C 0.186692 3.8133 14 C -0.061918 4.0619 15 C -0.077517 4.0775 16 C 0.261889 3.7381 17 C -0.128168 4.1282 18 C 0.045663 3.9543 19 C 0.006608 3.9934 20 C -0.123209 4.1232 21 C 0.081933 3.9181 22 C -0.036971 4.0370 23 C 0.163801 3.8362 24 C -0.171398 4.1714 25 F -0.133737 7.1337 26 F -0.074386 7.0744 DIPOLE X Y Z TOTAL POINT-CHG. 0.727 -1.282 -0.484 1.551 HYBRID 1.962 -0.086 0.799 2.120 SUM 2.689 -1.368 0.314 3.033 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.5588 0.0000 0.0000 3 C 2.2203 1.2761 0.0000 4 C 1.4804 2.4412 -0.3963 5 C 0.2051 2.2065 -1.0847 6 C -0.6117 1.1738 -0.7623 7 C -0.6771 -1.4334 -0.5155 8 C 0.2802 -2.4124 -0.2467 9 C 1.4652 -2.3356 0.0432 10 C 2.2970 -1.2043 0.1977 11 C 3.6240 -0.9350 0.4868 12 C 4.1737 0.1725 0.6017 13 C 3.6127 1.4233 0.4242 14 C 3.9159 2.7715 0.5637 15 C 3.1726 3.7510 0.4022 16 C 1.8507 3.7644 -0.0383 17 C 0.7876 4.6906 0.0025 18 C -0.4063 4.9151 -0.0311 19 C -1.6781 4.4870 -0.2795 20 C -2.3694 3.5336 -0.6135 21 C -2.9060 2.3680 -1.1116 22 C -2.0832 1.2131 -1.0956 23 C -2.4507 -0.0712 -1.2643 24 C -1.8615 -1.1860 -1.0316 25 F -0.3719 0.0766 1.3227 26 F -0.0917 3.0404 -2.0921 ATOMIC ORBITAL ELECTRON POPULATIONS 1.18964 0.87055 0.90049 0.81446 1.20976 0.93655 0.93123 1.06531 1.17733 0.92753 0.91492 1.00474 1.18096 0.95550 0.93476 1.03999 1.15834 0.91017 0.88521 0.89688 1.20579 0.95578 0.96895 1.07202 1.14415 0.88297 0.86398 0.89880 1.18873 0.97793 0.92041 1.00539 1.19860 0.98728 0.91424 0.95149 1.10097 0.84962 0.85385 0.96583 1.19489 0.87015 1.03055 0.98498 1.19384 0.97780 0.91266 0.96327 1.10525 0.87186 0.84281 0.99339 1.19404 0.99966 0.88654 0.98167 1.20023 0.88249 1.02324 0.97155 1.09442 0.84639 0.86471 0.93259 1.17472 0.97183 1.01166 0.96996 1.12530 0.88839 0.95675 0.98390 1.14329 0.96494 1.04897 0.83619 1.20369 0.93939 0.94781 1.03232 1.52487 1.12191 0.76986 0.50143 1.15887 0.86552 0.94507 1.06750 1.20894 0.90576 0.89667 0.82483 1.18993 0.91273 1.07693 0.99181 1.78872 1.93621 1.97730 1.43150 1.75998 1.94815 1.75163 1.61462 TOTAL CPU TIME: 426.05 SECONDS == MOPAC DONE == NO ATOMS IN SYSTEM